Information card for entry 2240925

Structure parameters

• Chemical name: 6-(4-Ethylphenyl)-2,4-dimethyl-1,3-dioxo-2,3,4,12b-tetrahydro-1<i>H</i>,6<i>H</i>-chromeno[4',3':4,5]pyrano[2,3-<i>d</i>]pyrimidine-6a(7<i>H</i>)-carbonitrile]
• Formula: C25 H23 N3 O4
• Calculated formula: C25 H23 N3 O4
• SMILES: c1cccc2c1OC[C@@]1([C@H]2C2=C(N(C(=O)N(C2=O)C)C)O[C@H]1c1ccc(cc1)CC)C#N.c1cccc2c1OC[C@]1([C@@H]2C2=C(N(C(=O)N(C2=O)C)C)O[C@@H]1c1ccc(cc1)CC)C#N
• Title of publication: Crystal structures and conformational analyses of three pyranochromene derivatives
• Authors of publication: Swaminathan, K.; Sethusankar, K.; Kumar, G. Siva; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 926 - 930
• a: 11.4471 ± 0.0005 Å
• b: 11.2076 ± 0.0004 Å
• c: 16.5407 ± 0.0007 Å
• α: 90°
• β: 91.99 ± 0.002°
• γ: 90°
• Cell volume: 2120.8 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes